[gmx-users] query regarding PMF calculation

[Justin Lemkul]

On 11/29/12 11:55 AM, Timir Hajari wrote:
> Hi,
> I am trying to calculate PMF using pull code by freezing two pull groups as
> I need to calculate PMF for a particular orientation. Is it meaning to use
> pull code in this condition(freezing two pull groups) ??
> I will wait for your helpful suggestions.

I don't see what the purpose is.  If the two molecules are frozen, there is no 
point in applying a restraint potential between them, since their positions are 
(by definition) invariant based on the application of freezing.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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